1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C18H29IN4O — CID 111607766

IUPAC1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cccc(C)c12)NCC(C)(C)OC.I
InChIInChI=1S/C18H28N4O.HI/c1-13-7-6-8-15-16(13)14(11-21-15)9-10-20-17(19-4)22-12-18(2,3)23-5;/h6-8,11,21H,9-10,12H2,1-5H3,(H2,19,20,22);1H
InChIKeyXDQSMIQIMIFFHC-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.23
Rot. Bonds6

About 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111607766) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111607766
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cccc(C)c12)NCC(C)(C)OC.I
InChIInChI=1S/C18H28N4O.HI/c1-13-7-6-8-15-16(13)14(11-21-15)9-10-20-17(19-4)22-12-18(2,3)23-5;/h6-8,11,21H,9-10,12H2,1-5H3,(H2,19,20,22);1H
InChIKeyXDQSMIQIMIFFHC-UHFFFAOYSA-N
XLogP3.23
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887478
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-pentylguanidine;hydroiodide
CID 111129462
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111608451
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111233507
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260288
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111652674
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110949844
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111559026
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111400164
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 109430745
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111606460
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111607453

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111607766) is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cccc(C)c12)NCC(C)(C)OC.I.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XDQSMIQIMIFFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-13-7-6-8-15-16(13)14(11-21-15)9-10-20-17(19-4)22-12-18(2,3)23-5;/h6-8,11,21H,9-10,12H2,1-5H3,(H2,19,20,22);1H.
What are the key properties of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111607766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).